GENERAL INFO

Title: 000145175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1184.98331394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2384 -2.3028 -0.0139 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2314 -98.7067 -116.5708 8.2150 0.0801 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1184.98331331 Eh
Zero-point correction 0.235514 Eh
Thermal correction to Energy 0.252392 Eh
Thermal correction to Enthalpy 0.253336 Eh
Thermal correction to Gibbs Free Energy 0.189023 Eh
Sum of electronic and zero-point Energies -1184.747799 Eh
Sum of electronic and thermal Energies -1184.730922 Eh
Sum of electronic and thermal Enthalpies -1184.729977 Eh
Sum of electronic and thermal Free Energies -1184.794291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2329 2.3129 0.0144 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3154 -98.7020 -116.5705 8.9777 0.1049 0.0213

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